(6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide

C11H19N5O3S — CID 125016494

IUPAC(6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCS(=O)(=O)N1CCN(Cc2cnc[nH]2)C[C@H](C(N)=O)C1
InChIInChI=1S/C11H19N5O3S/c1-20(18,19)16-3-2-15(5-9(6-16)11(12)17)7-10-4-13-8-14-10/h4,8-9H,2-3,5-7H2,1H3,(H2,12,17)(H,13,14)/t9-/m0/s1
InChIKeyXAYDNKDHXNVTPM-VIFPVBQESA-N
MW301.37 g/mol
LogP-1.41
Rot. Bonds4

About (6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide

(6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide (PubChem CID 125016494) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
PubChem CID125016494
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Name(6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCS(=O)(=O)N1CCN(Cc2cnc[nH]2)C[C@H](C(N)=O)C1
InChIInChI=1S/C11H19N5O3S/c1-20(18,19)16-3-2-15(5-9(6-16)11(12)17)7-10-4-13-8-14-10/h4,8-9H,2-3,5-7H2,1H3,(H2,12,17)(H,13,14)/t9-/m0/s1
InChIKeyXAYDNKDHXNVTPM-VIFPVBQESA-N
XLogP-1.41
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-6-carboxamide
CID 118740791
N-(1H-imidazol-5-ylmethyl)-N,2-dimethylpropanamide
CID 20770449
N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutane-2-sulfonamide
CID 54368149
N-methyl-N-[5-[(propan-2-ylamino)methyl]-1H-imidazol-2-yl]methanesulfonamide
CID 57584518
N-methyl-N-[5-(methylaminomethyl)-1H-imidazol-2-yl]methanesulfonamide
CID 71182766
N-[5-(aminomethyl)-1H-imidazol-2-yl]-N-methylmethanesulfonamide
CID 122468714
N-(1H-imidazol-5-ylmethyl)-N,2,2-trimethylpropanamide
CID 169875059
N-(1H-imidazol-5-ylmethyl)-N-(trimethyl-lambda4-sulfanyl)acetamide
CID 171517726
3-[2-aminoethyl(1H-imidazol-5-ylmethyl)amino]propanamide
CID 176242213
4-(Cyclopropylmethyl)-1-(1H-imidazol-4-ylmethyl)-3-isopropyl-1,4-diazepan-5-one
CID 56869006
N,N-dimethyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide
CID 62741810
N,N-diethyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide
CID 62742000

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide (CID 125016494) is (6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide is CS(=O)(=O)N1CCN(Cc2cnc[nH]2)C[C@H](C(N)=O)C1.
What is the InChIKey of (6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The InChIKey is XAYDNKDHXNVTPM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-20(18,19)16-3-2-15(5-9(6-16)11(12)17)7-10-4-13-8-14-10/h4,8-9H,2-3,5-7H2,1H3,(H2,12,17)(H,13,14)/t9-/m0/s1.
What are the key properties of (6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
(6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide has a molecular weight of 301.37 g/mol, XLogP of -1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 125016494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).